N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide

C22H20ClF7N2O3 — CID 176712126

IUPACN-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)Nc1c(F)cc(N2CCO[C@@H](c3ccc(OC(F)(F)F)cc3)CC2)cc1Cl
InChIInChI=1S/C22H20ClF7N2O3/c23-16-11-14(12-17(24)20(16)31-19(33)5-7-21(25,26)27)32-8-6-18(34-10-9-32)13-1-3-15(4-2-13)35-22(28,29)30/h1-4,11-12,18H,5-10H2,(H,31,33)/t18-/m1/s1
InChIKeyZHQSMQMUHOHPAB-GOSISDBHSA-N
MW528.85 g/mol
LogP6.63
Rot. Bonds6

About N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide

N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide (PubChem CID 176712126) has the molecular formula C22H20ClF7N2O3 and a molecular weight of 528.85 g/mol. Its IUPAC name is N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide
PubChem CID176712126
Molecular FormulaC22H20ClF7N2O3
Molecular Weight528.85 g/mol
Exact Mass528.11
IUPAC NameN-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)Nc1c(F)cc(N2CCO[C@@H](c3ccc(OC(F)(F)F)cc3)CC2)cc1Cl
InChIInChI=1S/C22H20ClF7N2O3/c23-16-11-14(12-17(24)20(16)31-19(33)5-7-21(25,26)27)32-8-6-18(34-10-9-32)13-1-3-15(4-2-13)35-22(28,29)30/h1-4,11-12,18H,5-10H2,(H,31,33)/t18-/m1/s1
InChIKeyZHQSMQMUHOHPAB-GOSISDBHSA-N
XLogP6.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.85
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-6-fluoro-4-[(7R)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]phenyl]-3,3-dimethylbutanamide
CID 176712136
N-[2-fluoro-4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(trifluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 176712115
2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide
CID 176712064
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
CID 82830697
4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenol
CID 70874455
3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
CID 67454022
N-(2,6-dichlorophenyl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 35162697
2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide
CID 166192634
2-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol
CID 70873529
4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one
CID 176712194
1-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-3-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]propan-1-one
CID 159209813

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide (CID 176712126) is N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)Nc1c(F)cc(N2CCO[C@@H](c3ccc(OC(F)(F)F)cc3)CC2)cc1Cl.
What is the InChIKey of N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide?
The InChIKey is ZHQSMQMUHOHPAB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20ClF7N2O3/c23-16-11-14(12-17(24)20(16)31-19(33)5-7-21(25,26)27)32-8-6-18(34-10-9-32)13-1-3-15(4-2-13)35-22(28,29)30/h1-4,11-12,18H,5-10H2,(H,31,33)/t18-/m1/s1.
What are the key properties of N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide?
N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide has a molecular weight of 528.85 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-fluoro-4-[(7R)-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]phenyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 176712126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).