trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

C12H13ClF3N3O — CID 58464678

IUPACtrans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@H]1Cc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H13ClF3N3O/c13-11-18-5-8(12(14,15)16)9(19-11)4-6-2-1-3-7(6)10(17)20/h5-7H,1-4H2,(H2,17,20)/t6-,7-/m0/s1
InChIKeyFINIMINRAQNBHZ-BQBZGAKWSA-N
MW307.70 g/mol
LogP2.59
Rot. Bonds3

About trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464678) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID58464678
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Nametrans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@H]1Cc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H13ClF3N3O/c13-11-18-5-8(12(14,15)16)9(19-11)4-6-2-1-3-7(6)10(17)20/h5-7H,1-4H2,(H2,17,20)/t6-,7-/m0/s1
InChIKeyFINIMINRAQNBHZ-BQBZGAKWSA-N
XLogP2.59
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.59
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
(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 58531924
4-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-one
CID 89814913
4-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]butanal
CID 89816051
(3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one
CID 141420585
(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
6-(Difluoromethyl)-6-fluoro-5-pyrimidin-4-ylcyclohexa-2,4-diene-1-carboxamide
CID 154928206
(1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 163452570
2-(2-Chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide
CID 166756913
4-(2-Chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide
CID 166756914
2-(2-Chloro-5-fluoropyrimidin-4-yl)-2-cyclopentylacetamide
CID 166756962

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464678) is trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is NC(=O)[C@H]1CCC[C@H]1Cc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is FINIMINRAQNBHZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c13-11-18-5-8(12(14,15)16)9(19-11)4-6-2-1-3-7(6)10(17)20/h5-7H,1-4H2,(H2,17,20)/t6-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 307.70 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).