trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

C30H40F3N7O3 — CID 58464680

IUPACtrans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]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)N3CCN(CC(=O)N(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H40F3N7O3/c1-19(2)35-27(42)23-7-5-6-21(23)16-25-24(30(31,32)33)17-34-29(37-25)36-22-10-8-20(9-11-22)28(43)40-14-12-39(13-15-40)18-26(41)38(3)4/h8-11,17,19,21,23H,5-7,12-16,18H2,1-4H3,(H,35,42)(H,34,36,37)/t21-,23-/m0/s1
InChIKeyHJVQOOPDDGRXCU-GMAHTHKFSA-N
MW603.69 g/mol
LogP3.57
Rot. Bonds9

About trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464680) has the molecular formula C30H40F3N7O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464680
Molecular FormulaC30H40F3N7O3
Molecular Weight603.69 g/mol
Exact Mass603.31
IUPAC Nametrans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]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)N3CCN(CC(=O)N(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H40F3N7O3/c1-19(2)35-27(42)23-7-5-6-21(23)16-25-24(30(31,32)33)17-34-29(37-25)36-22-10-8-20(9-11-22)28(43)40-14-12-39(13-15-40)18-26(41)38(3)4/h8-11,17,19,21,23H,5-7,12-16,18H2,1-4H3,(H,35,42)(H,34,36,37)/t21-,23-/m0/s1
InChIKeyHJVQOOPDDGRXCU-GMAHTHKFSA-N
XLogP3.57
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.69
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464680) is trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]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-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]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)N3CCN(CC(=O)N(C)C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is HJVQOOPDDGRXCU-GMAHTHKFSA-N. The full InChI is InChI=1S/C30H40F3N7O3/c1-19(2)35-27(42)23-7-5-6-21(23)16-25-24(30(31,32)33)17-34-29(37-25)36-22-10-8-20(9-11-22)28(43)40-14-12-39(13-15-40)18-26(41)38(3)4/h8-11,17,19,21,23H,5-7,12-16,18H2,1-4H3,(H,35,42)(H,34,36,37)/t21-,23-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 603.69 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).