trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

C30H40F3N5O2 — CID 58464604

IUPACtrans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CCCN3CCCCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H40F3N5O2/c1-20(2)35-28(40)24-9-6-8-22(24)18-26-25(30(31,32)33)19-34-29(37-26)36-23-13-11-21(12-14-23)27(39)10-7-17-38-15-4-3-5-16-38/h11-14,19-20,22,24H,3-10,15-18H2,1-2H3,(H,35,40)(H,34,36,37)/t22-,24-/m0/s1
InChIKeyKLFZIJZVXRFFMF-UPVQGACJSA-N
MW559.68 g/mol
LogP6.17
Rot. Bonds11

About trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464604) has the molecular formula C30H40F3N5O2 and a molecular weight of 559.68 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464604
Molecular FormulaC30H40F3N5O2
Molecular Weight559.68 g/mol
Exact Mass559.31
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CCCN3CCCCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H40F3N5O2/c1-20(2)35-28(40)24-9-6-8-22(24)18-26-25(30(31,32)33)19-34-29(37-26)36-23-13-11-21(12-14-23)27(39)10-7-17-38-15-4-3-5-16-38/h11-14,19-20,22,24H,3-10,15-18H2,1-2H3,(H,35,40)(H,34,36,37)/t22-,24-/m0/s1
InChIKeyKLFZIJZVXRFFMF-UPVQGACJSA-N
XLogP6.17
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide with MolForge

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Related Compounds

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Type II inhibitor, 2
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3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
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(2S,4R)-1-Acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
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2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
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CID 24780352
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
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US10450297, Example 53
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464604) is trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CCCN3CCCCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is KLFZIJZVXRFFMF-UPVQGACJSA-N. The full InChI is InChI=1S/C30H40F3N5O2/c1-20(2)35-28(40)24-9-6-8-22(24)18-26-25(30(31,32)33)19-34-29(37-26)36-23-13-11-21(12-14-23)27(39)10-7-17-38-15-4-3-5-16-38/h11-14,19-20,22,24H,3-10,15-18H2,1-2H3,(H,35,40)(H,34,36,37)/t22-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 559.68 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).