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

C29H38F3N5O2 — CID 58464674

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

trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464674) has the molecular formula C29H38F3N5O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
• PubChem CID: 58464674
• Molecular Formula: C29H38F3N5O2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.30
• IUPAC Name: trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
• SMILES: CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CCCN3CCCC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C29H38F3N5O2/c1-19(2)34-27(39)23-8-5-7-21(23)17-25-24(29(30,31)32)18-33-28(36-25)35-22-12-10-20(11-13-22)26(38)9-6-16-37-14-3-4-15-37/h10-13,18-19,21,23H,3-9,14-17H2,1-2H3,(H,34,39)(H,33,35,36)/t21-,23-/m0/s1
• InChIKey: QRYLJVALIWRCLJ-GMAHTHKFSA-N
• XLogP: 5.78
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464674) is trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CCCN3CCCC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?

The InChIKey is QRYLJVALIWRCLJ-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H38F3N5O2/c1-19(2)34-27(39)23-8-5-7-21(23)17-25-24(29(30,31)32)18-33-28(36-25)35-22-12-10-20(11-13-22)26(38)9-6-16-37-14-3-4-15-37/h10-13,18-19,21,23H,3-9,14-17H2,1-2H3,(H,34,39)(H,33,35,36)/t21-,23-/m0/s1.

What are the key properties of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?

trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).