(2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

About (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

(2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 131976865) has the molecular formula C40H46Cl2F4N6O4 and a molecular weight of 821.74 g/mol. Its IUPAC name is (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name	(2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID	131976865
Molecular Formula	C40H46Cl2F4N6O4
Molecular Weight	821.74 g/mol
Exact Mass	820.29
IUPAC Name	(2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILES	Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(N(C(=O)CNC(=O)[C@H](CCCNCl)NCl)C3CCCC3)cc2)cc1C(F)(F)F
InChI	InChI=1S/C40H46Cl2F4N6O4/c1-24-14-17-27(22-31(24)40(44,45)46)49-37(54)30-11-7-21-51(39(56)35-25(2)8-5-12-32(35)43)36(30)26-15-18-29(19-16-26)52(28-9-3-4-10-28)34(53)23-47-38(55)33(50-42)13-6-20-48-41/h5,8,12,14-19,22,28,30,33,36,48,50H,3-4,6-7,9-11,13,20-21,23H2,1-2H3,(H,47,55)(H,49,54)/t30-,33-,36-/m0/s1
InChIKey	CFRRLTZGDOIRQV-DGKNVMSKSA-N
XLogP	7.72
TPSA	122.88 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.74
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 131976865) is (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(N(C(=O)CNC(=O)[C@H](CCCNCl)NCl)C3CCCC3)cc2)cc1C(F)(F)F.

What is the InChIKey of (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?

The InChIKey is CFRRLTZGDOIRQV-DGKNVMSKSA-N. The full InChI is InChI=1S/C40H46Cl2F4N6O4/c1-24-14-17-27(22-31(24)40(44,45)46)49-37(54)30-11-7-21-51(39(56)35-25(2)8-5-12-32(35)43)36(30)26-15-18-29(19-16-26)52(28-9-3-4-10-28)34(53)23-47-38(55)33(50-42)13-6-20-48-41/h5,8,12,14-19,22,28,30,33,36,48,50H,3-4,6-7,9-11,13,20-21,23H2,1-2H3,(H,47,55)(H,49,54)/t30-,33-,36-/m0/s1.

What are the key properties of (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?

(2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 821.74 g/mol, XLogP of 7.72, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[4-[[2-[[(2S)-2,5-bis(chloroamino)pentanoyl]amino]acetyl]-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 131976865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).