N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid

C27H24F3N2O4PS — CID 46217142

IUPACN-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.S=P1(NC[C@@H]2CCCN2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C25H23N2O2PS.C2HF3O2/c31-30(27-16-19-8-5-15-26-19)28-22-13-11-17-6-1-3-9-20(17)24(22)25-21-10-4-2-7-18(21)12-14-23(25)29-30;3-2(4,5)1(6)7/h1-4,6-7,9-14,19,26H,5,8,15-16H2,(H,27,31);(H,6,7)/t19-;/m0./s1
InChIKeyAESASNOYDJJWTG-FYZYNONXSA-N
MW560.53 g/mol
LogP6.63
Rot. Bonds3

About N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid

N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid (PubChem CID 46217142) has the molecular formula C27H24F3N2O4PS and a molecular weight of 560.53 g/mol. Its IUPAC name is N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
PubChem CID46217142
Molecular FormulaC27H24F3N2O4PS
Molecular Weight560.53 g/mol
Exact Mass560.11
IUPAC NameN-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.S=P1(NC[C@@H]2CCCN2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C25H23N2O2PS.C2HF3O2/c31-30(27-16-19-8-5-15-26-19)28-22-13-11-17-6-1-3-9-20(17)24(22)25-21-10-4-2-7-18(21)12-14-23(25)29-30;3-2(4,5)1(6)7/h1-4,6-7,9-14,19,26H,5,8,15-16H2,(H,27,31);(H,6,7)/t19-;/m0./s1
InChIKeyAESASNOYDJJWTG-FYZYNONXSA-N
XLogP6.63
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
CID 46217089
N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 46216990
N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid
CID 143059763
2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 11338227
pyrrolidin-2-ylmethanol;2,2,2-trifluoroacetic acid
CID 159288961
oxalic acid;N-(pyrrolidin-2-ylmethyl)naphthalen-2-amine
CID 17389955
N-benzyl-2,2,2-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
CID 89362918
1-hydroxy-N-(piperidin-2-ylmethyl)naphthalene-2-carboxamide
CID 43185174
(2R)-N-[1-[2-[[(2R)-pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]naphthalen-2-yl]pyrrolidine-2-carboxamide
CID 132555538
N-(pyrrolidin-2-ylmethyl)naphthalene-2-carboxamide;hydrochloride
CID 119514272
2,2,2-trifluoro-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 87470013
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid (CID 46217142) is N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.S=P1(NC[C@@H]2CCCN2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid?
The InChIKey is AESASNOYDJJWTG-FYZYNONXSA-N. The full InChI is InChI=1S/C25H23N2O2PS.C2HF3O2/c31-30(27-16-19-8-5-15-26-19)28-22-13-11-17-6-1-3-9-20(17)24(22)25-21-10-4-2-7-18(21)12-14-23(25)29-30;3-2(4,5)1(6)7/h1-4,6-7,9-14,19,26H,5,8,15-16H2,(H,27,31);(H,6,7)/t19-;/m0./s1.
What are the key properties of N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid?
N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid has a molecular weight of 560.53 g/mol, XLogP of 6.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46217142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).