N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C29H35F4N5O3 — CID 163199853

IUPACN-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(OCC4CC4)ncc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H35F4N5O3/c1-16-13-38(14-17(2)37(16)3)25-7-6-19(20-9-27(35-12-23(20)30)41-15-18-4-5-18)8-24(25)36-28(40)21-11-34-26(39)10-22(21)29(31,32)33/h6-9,12,16-18,21-22H,4-5,10-11,13-15H2,1-3H3,(H,34,39)(H,36,40)/t16-,17+,21?,22?
InChIKeyHNKPHHBXHYNUDO-RGMRCXJASA-N
MW577.62 g/mol
LogP4.46
Rot. Bonds7

About N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 163199853) has the molecular formula C29H35F4N5O3 and a molecular weight of 577.62 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID163199853
Molecular FormulaC29H35F4N5O3
Molecular Weight577.62 g/mol
Exact Mass577.27
IUPAC NameN-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(OCC4CC4)ncc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H35F4N5O3/c1-16-13-38(14-17(2)37(16)3)25-7-6-19(20-9-27(35-12-23(20)30)41-15-18-4-5-18)8-24(25)36-28(40)21-11-34-26(39)10-22(21)29(31,32)33/h6-9,12,16-18,21-22H,4-5,10-11,13-15H2,1-3H3,(H,34,39)(H,36,40)/t16-,17+,21?,22?
InChIKeyHNKPHHBXHYNUDO-RGMRCXJASA-N
XLogP4.46
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 163199853) is N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3cc(OCC4CC4)ncc3F)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is HNKPHHBXHYNUDO-RGMRCXJASA-N. The full InChI is InChI=1S/C29H35F4N5O3/c1-16-13-38(14-17(2)37(16)3)25-7-6-19(20-9-27(35-12-23(20)30)41-15-18-4-5-18)8-24(25)36-28(40)21-11-34-26(39)10-22(21)29(31,32)33/h6-9,12,16-18,21-22H,4-5,10-11,13-15H2,1-3H3,(H,34,39)(H,36,40)/t16-,17+,21?,22?.
What are the key properties of N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 577.62 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 163199853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).