N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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

C38H28F6NO2P — CID 52915833

IUPACN,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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
SMILESC[C@@H](c1ccccc1)N([C@@H](C)c1ccccc1)p1oc2c(C(F)(F)F)cc3ccccc3c2c2c(o1)c(C(F)(F)F)cc1ccccc12
InChIInChI=1S/C38H28F6NO2P/c1-23(25-13-5-3-6-14-25)45(24(2)26-15-7-4-8-16-26)48-46-35-31(37(39,40)41)21-27-17-9-11-19-29(27)33(35)34-30-20-12-10-18-28(30)22-32(36(34)47-48)38(42,43)44/h3-24H,1-2H3/t23-,24-/m0/s1
InChIKeyCPMPVXMHWFKRGK-ZEQRLZLVSA-N
MW675.61 g/mol
LogP13.09
Rot. Bonds5

About N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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

N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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 (PubChem CID 52915833) has the molecular formula C38H28F6NO2P and a molecular weight of 675.61 g/mol. Its IUPAC name is N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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.

Molecular Properties

Compound NameN,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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
PubChem CID52915833
Molecular FormulaC38H28F6NO2P
Molecular Weight675.61 g/mol
Exact Mass675.18
IUPAC NameN,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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
SMILESC[C@@H](c1ccccc1)N([C@@H](C)c1ccccc1)p1oc2c(C(F)(F)F)cc3ccccc3c2c2c(o1)c(C(F)(F)F)cc1ccccc12
InChIInChI=1S/C38H28F6NO2P/c1-23(25-13-5-3-6-14-25)45(24(2)26-15-7-4-8-16-26)48-46-35-31(37(39,40)41)21-27-17-9-11-19-29(27)33(35)34-30-20-12-10-18-28(30)22-32(36(34)47-48)38(42,43)44/h3-24H,1-2H3/t23-,24-/m0/s1
InChIKeyCPMPVXMHWFKRGK-ZEQRLZLVSA-N
XLogP13.09
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.61
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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 with MolForge

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Related Compounds

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CID 11296345
N-Benzyl-N-methyldinaphtho(2,1-d:1',2'-f)(1,3,2)dioxaphosphepin-4-amine
CID 11453323
N,N-Bis((R)-1-phenylethyl)dinaphtho(2,1-d:1',2'-f)(1,3,2)dioxaphosphepin-4-amine
CID 10886035
(11bR)-N,N-Bis((R)-(-)-1-(2-methoxyphenyl)ethyl)dinaphtho(2,1-d:1',2'-f)(1,3,2) dioxaphosphepin-4-amine
CID 11387829
N,N,2,6-Tetramethyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine
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(S)-2-(1-Naphthyl)-8-diphenylphosphino-1-[(R)-3,5-dioxa-4-phospha-cyclohepta[2,1-a;3,4-a']dinaphthalen-4-yl]-1,2-dihydroquinoline toluene adduct, min. 97% (Ra,Sc)-(1-Nph)-
CID 89405071
10,16-bis(4-fluorophenyl)-N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-amine
CID 101499255
1-(Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)piperidine
CID 11429465
N,N-Bis((S)-1-phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine
CID 11731247
11bS-N,N-bis[(1S)-1-(1-naphthalenyl)ethyl]dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine
CID 12128642
N-[(1S)-1-phenylethyl]-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-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 21944153

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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?
The IUPAC name of N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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 52915833) is N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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.
What is the SMILES notation for N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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?
The canonical SMILES for N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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 is C[C@@H](c1ccccc1)N([C@@H](C)c1ccccc1)p1oc2c(C(F)(F)F)cc3ccccc3c2c2c(o1)c(C(F)(F)F)cc1ccccc12.
What is the InChIKey of N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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?
The InChIKey is CPMPVXMHWFKRGK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C38H28F6NO2P/c1-23(25-13-5-3-6-14-25)45(24(2)26-15-7-4-8-16-26)48-46-35-31(37(39,40)41)21-27-17-9-11-19-29(27)33(35)34-30-20-12-10-18-28(30)22-32(36(34)47-48)38(42,43)44/h3-24H,1-2H3/t23-,24-/m0/s1.
What are the key properties of N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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?
N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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 has a molecular weight of 675.61 g/mol, XLogP of 13.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-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 is sourced from PubChem (CID 52915833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).