N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C29H37F4N7O3 — CID 164608074

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CCN1C
InChIInChI=1S/C29H37F4N7O3/c1-17-16-40(9-8-38(17)3)24-12-22(30)19(18-13-35-27(36-14-18)39-6-4-28(2,43)5-7-39)10-23(24)37-26(42)20-15-34-25(41)11-21(20)29(31,32)33/h10,12-14,17,20-21,43H,4-9,11,15-16H2,1-3H3,(H,34,41)(H,37,42)/t17-,20?,21?/m0/s1
InChIKeyJSOOMDNNPZYNTN-RPCJCACASA-N
MW607.65 g/mol
LogP3.03
Rot. Bonds5

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608074) has the molecular formula C29H37F4N7O3 and a molecular weight of 607.65 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608074
Molecular FormulaC29H37F4N7O3
Molecular Weight607.65 g/mol
Exact Mass607.29
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CCN1C
InChIInChI=1S/C29H37F4N7O3/c1-17-16-40(9-8-38(17)3)24-12-22(30)19(18-13-35-27(36-14-18)39-6-4-28(2,43)5-7-39)10-23(24)37-26(42)20-15-34-25(41)11-21(20)29(31,32)33/h10,12-14,17,20-21,43H,4-9,11,15-16H2,1-3H3,(H,34,41)(H,37,42)/t17-,20?,21?/m0/s1
InChIKeyJSOOMDNNPZYNTN-RPCJCACASA-N
XLogP3.03
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.65
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608074) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is JSOOMDNNPZYNTN-RPCJCACASA-N. The full InChI is InChI=1S/C29H37F4N7O3/c1-17-16-40(9-8-38(17)3)24-12-22(30)19(18-13-35-27(36-14-18)39-6-4-28(2,43)5-7-39)10-23(24)37-26(42)20-15-34-25(41)11-21(20)29(31,32)33/h10,12-14,17,20-21,43H,4-9,11,15-16H2,1-3H3,(H,34,41)(H,37,42)/t17-,20?,21?/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 607.65 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).