N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide

C18H19ClF2N4O — CID 174195525

IUPACN-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccncc2F)CC1)c1cccc(F)c1Cl
InChIInChI=1S/C18H19ClF2N4O/c1-12(13-3-2-4-14(20)17(13)19)23-18(26)25-9-7-24(8-10-25)16-5-6-22-11-15(16)21/h2-6,11-12H,7-10H2,1H3,(H,23,26)/t12-/m0/s1
InChIKeyGJPCCROZERSOHD-LBPRGKRZSA-N
MW380.83 g/mol
LogP3.61
Rot. Bonds3

About N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide

N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide (PubChem CID 174195525) has the molecular formula C18H19ClF2N4O and a molecular weight of 380.83 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
PubChem CID174195525
Molecular FormulaC18H19ClF2N4O
Molecular Weight380.83 g/mol
Exact Mass380.12
IUPAC NameN-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccncc2F)CC1)c1cccc(F)c1Cl
InChIInChI=1S/C18H19ClF2N4O/c1-12(13-3-2-4-14(20)17(13)19)23-18(26)25-9-7-24(8-10-25)16-5-6-22-11-15(16)21/h2-6,11-12H,7-10H2,1H3,(H,23,26)/t12-/m0/s1
InChIKeyGJPCCROZERSOHD-LBPRGKRZSA-N
XLogP3.61
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(1-methylindol-7-yl)ethyl]piperazine-1-carboxamide;4-(3-fluoro-4-pyridinyl)-N-[(1S)-1-(1-methylindol-7-yl)ethyl]piperazine-1-carboxamide
CID 167682098
N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 155438968
N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 155749612
4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 155749578
(2R)-4-(3-fluoro-4-pyridinyl)-2-methyl-N-[(1R)-1-pyrazolo[1,5-a]pyridin-4-ylethyl]piperazine-1-carboxamide
CID 155749655
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4069653
1-(3-fluoro-4-pyridinyl)-4-prop-1-en-2-ylpiperazine
CID 155454771
4-(3-fluoro-2-pyridinyl)-N-(1-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 146123535
4-(3-chlorophenyl)-N-[(1S)-1-pyridin-4-ylethyl]piperazine-1-carboxamide
CID 33433718
4-(3-fluoro-4-pyridinyl)-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]piperazine-1-carboxamide
CID 174195286
N-[1-(4-chlorophenoxy)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108880006
4-(3-fluoro-4-pyridinyl)-N-[(2-methyl-1-benzofuran-4-yl)methyl]piperazine-1-carboxamide
CID 174195240

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide (CID 174195525) is N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ccncc2F)CC1)c1cccc(F)c1Cl.
What is the InChIKey of N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The InChIKey is GJPCCROZERSOHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClF2N4O/c1-12(13-3-2-4-14(20)17(13)19)23-18(26)25-9-7-24(8-10-25)16-5-6-22-11-15(16)21/h2-6,11-12H,7-10H2,1H3,(H,23,26)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide?
N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide has a molecular weight of 380.83 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 174195525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).