[(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate

C19H16ClF3N4O5 — CID 139928643

IUPAC[(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccccc1C(=O)N(OC(=O)C(F)(F)F)c1ccc(Cl)cn1)OC1CCNC1
InChIInChI=1S/C19H16ClF3N4O5/c20-11-5-6-15(25-9-11)27(32-17(29)19(21,22)23)16(28)13-3-1-2-4-14(13)26-18(30)31-12-7-8-24-10-12/h1-6,9,12,24H,7-8,10H2,(H,26,30)
InChIKeyZOOUZRWOHFTUTM-UHFFFAOYSA-N
MW472.81 g/mol
LogP3.31
Rot. Bonds4

About [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate

[(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139928643) has the molecular formula C19H16ClF3N4O5 and a molecular weight of 472.81 g/mol. Its IUPAC name is [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
PubChem CID139928643
Molecular FormulaC19H16ClF3N4O5
Molecular Weight472.81 g/mol
Exact Mass472.08
IUPAC Name[(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccccc1C(=O)N(OC(=O)C(F)(F)F)c1ccc(Cl)cn1)OC1CCNC1
InChIInChI=1S/C19H16ClF3N4O5/c20-11-5-6-15(25-9-11)27(32-17(29)19(21,22)23)16(28)13-3-1-2-4-14(13)26-18(30)31-12-7-8-24-10-12/h1-6,9,12,24H,7-8,10H2,(H,26,30)
InChIKeyZOOUZRWOHFTUTM-UHFFFAOYSA-N
XLogP3.31
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.81
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928631
piperidin-4-yl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
CID 87941257
[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928647
[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928644
piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
CID 87941059
piperidin-4-yl N-(2-chlorophenyl)carbamate
CID 20735403
[(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
CID 59101512
pyrrolidin-3-yl N-[3-(trifluoromethyl)phenyl]carbamate
CID 79337084
pyrrolidin-3-yl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 115565228
pyrrolidin-3-yl N-[4-[(2-aminophenyl)carbamoyl]phenyl]carbamate
CID 67430633
iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
CID 159412496
[(3S)-piperidin-3-yl] N-naphthalen-1-ylcarbamate
CID 79345565

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (CID 139928643) is [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is O=C(Nc1ccccc1C(=O)N(OC(=O)C(F)(F)F)c1ccc(Cl)cn1)OC1CCNC1.
What is the InChIKey of [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is ZOOUZRWOHFTUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O5/c20-11-5-6-15(25-9-11)27(32-17(29)19(21,22)23)16(28)13-3-1-2-4-14(13)26-18(30)31-12-7-8-24-10-12/h1-6,9,12,24H,7-8,10H2,(H,26,30).
What are the key properties of [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
[(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 472.81 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139928643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).