N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide

C28H28ClF4N3O2 — CID 58920207

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide
SMILESO=C(N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCCCCC1
InChIInChI=1S/C28H28ClF4N3O2/c29-22-13-14-24(34-19-22)27(18-20-9-4-3-5-10-20,35-26(37)36-15-6-1-2-7-16-36)21-11-8-12-23(17-21)38-28(32,33)25(30)31/h3-5,8-14,17,19,25H,1-2,6-7,15-16,18H2,(H,35,37)/t27-/m0/s1
InChIKeyCSABGPIXHMKDAR-MHZLTWQESA-N
MW550.00 g/mol
LogP7.04
Rot. Bonds8

About N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide (PubChem CID 58920207) has the molecular formula C28H28ClF4N3O2 and a molecular weight of 550.00 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide
PubChem CID58920207
Molecular FormulaC28H28ClF4N3O2
Molecular Weight550.00 g/mol
Exact Mass549.18
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide
SMILESO=C(N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCCCCC1
InChIInChI=1S/C28H28ClF4N3O2/c29-22-13-14-24(34-19-22)27(18-20-9-4-3-5-10-20,35-26(37)36-15-6-1-2-7-16-36)21-11-8-12-23(17-21)38-28(32,33)25(30)31/h3-5,8-14,17,19,25H,1-2,6-7,15-16,18H2,(H,35,37)/t27-/m0/s1
InChIKeyCSABGPIXHMKDAR-MHZLTWQESA-N
XLogP7.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]cyclopropanecarboxamide
CID 58921375
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea
CID 58920905
naphthalen-2-yl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate
CID 58921168
N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide
CID 16739927
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 58920086
(3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide
CID 58920527
phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
CID 58921412
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea
CID 58920563
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide
CID 66934457
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea
CID 16740040
(1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58920258

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide (CID 58920207) is N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide is O=C(N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCCCCC1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide?
The InChIKey is CSABGPIXHMKDAR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28ClF4N3O2/c29-22-13-14-24(34-19-22)27(18-20-9-4-3-5-10-20,35-26(37)36-15-6-1-2-7-16-36)21-11-8-12-23(17-21)38-28(32,33)25(30)31/h3-5,8-14,17,19,25H,1-2,6-7,15-16,18H2,(H,35,37)/t27-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide?
N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide has a molecular weight of 550.00 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide is sourced from PubChem (CID 58920207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).