N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide

C30H29ClF2N4O — CID 130297341

IUPACN-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
SMILESCCC(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3N(C)[C@@H](C)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C30H29ClF2N4O/c1-4-30(32,33)24-11-5-21(6-12-24)19-27(38)36-26-15-9-23(10-16-26)28-29(35-18-17-34-28)37(3)20(2)22-7-13-25(31)14-8-22/h5-18,20H,4,19H2,1-3H3,(H,36,38)/t20-/m0/s1
InChIKeyAHQVRXLMWWHRQC-FQEVSTJZSA-N
MW535.04 g/mol
LogP7.68
Rot. Bonds9

About N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide

N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide (PubChem CID 130297341) has the molecular formula C30H29ClF2N4O and a molecular weight of 535.04 g/mol. Its IUPAC name is N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
PubChem CID130297341
Molecular FormulaC30H29ClF2N4O
Molecular Weight535.04 g/mol
Exact Mass534.20
IUPAC NameN-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
SMILESCCC(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3N(C)[C@@H](C)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C30H29ClF2N4O/c1-4-30(32,33)24-11-5-21(6-12-24)19-27(38)36-26-15-9-23(10-16-26)28-29(35-18-17-34-28)37(3)20(2)22-7-13-25(31)14-8-22/h5-18,20H,4,19H2,1-3H3,(H,36,38)/t20-/m0/s1
InChIKeyAHQVRXLMWWHRQC-FQEVSTJZSA-N
XLogP7.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[3-(2-chlorophenyl)pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126530751
1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one
CID 148544424
2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-(2-ethylphenyl)pyrazin-2-yl]phenyl]acetamide
CID 138751961
N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 130297546
2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide
CID 135306440
N-[4-[3-[2-(2-cyclopropylphenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 175165866
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
CID 135306696
N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 126529122
N-[4-[3-[1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 146440995
1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one
CID 152832065
N-[1-[2-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 134308292
3-(4-chlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 167840355

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The IUPAC name of N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide (CID 130297341) is N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The canonical SMILES for N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide is CCC(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3N(C)[C@@H](C)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The InChIKey is AHQVRXLMWWHRQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H29ClF2N4O/c1-4-30(32,33)24-11-5-21(6-12-24)19-27(38)36-26-15-9-23(10-16-26)28-29(35-18-17-34-28)37(3)20(2)22-7-13-25(31)14-8-22/h5-18,20H,4,19H2,1-3H3,(H,36,38)/t20-/m0/s1.
What are the key properties of N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide has a molecular weight of 535.04 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide is sourced from PubChem (CID 130297341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).