(1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide

C16H23ClFN3O — CID 163452570

IUPAC(1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCCC1CCCc1nc(Cl)ncc1F
InChIInChI=1S/C16H23ClFN3O/c1-10(2)20-15(22)12-7-3-5-11(12)6-4-8-14-13(18)9-19-16(17)21-14/h9-12H,3-8H2,1-2H3,(H,20,22)/t11?,12-/m0/s1
InChIKeyBHURQJBJRLXPGW-KIYNQFGBSA-N
MW327.83 g/mol
LogP3.53
Rot. Bonds6

About (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide

(1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 163452570) has the molecular formula C16H23ClFN3O and a molecular weight of 327.83 g/mol. Its IUPAC name is (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID163452570
Molecular FormulaC16H23ClFN3O
Molecular Weight327.83 g/mol
Exact Mass327.15
IUPAC Name(1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCCC1CCCc1nc(Cl)ncc1F
InChIInChI=1S/C16H23ClFN3O/c1-10(2)20-15(22)12-7-3-5-11(12)6-4-8-14-13(18)9-19-16(17)21-14/h9-12H,3-8H2,1-2H3,(H,20,22)/t11?,12-/m0/s1
InChIKeyBHURQJBJRLXPGW-KIYNQFGBSA-N
XLogP3.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464662
trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464678
(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 58531924
3-(2-Chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one
CID 141420556
(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one
CID 141420574
(3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one
CID 141420585
(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-[(1R)-1-fluoroethyl]pyrrolidin-2-one
CID 141420629
(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-[(1S)-1-fluoroethyl]pyrrolidin-2-one
CID 141420676
(1S)-2-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclopentane-1-carboxamide
CID 143387696
2-chloro-4-methyl-5-(trifluoromethyl)pyrimidine;(2R)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 143387789
(7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one
CID 150001936
2-(2-chloro-5-fluoropyrimidin-4-yl)-1,3-dimethyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-4-one
CID 155203229

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 163452570) is (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCCC1CCCc1nc(Cl)ncc1F.
What is the InChIKey of (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is BHURQJBJRLXPGW-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H23ClFN3O/c1-10(2)20-15(22)12-7-3-5-11(12)6-4-8-14-13(18)9-19-16(17)21-14/h9-12H,3-8H2,1-2H3,(H,20,22)/t11?,12-/m0/s1.
What are the key properties of (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide?
(1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 327.83 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 163452570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).