(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide

C24H37F3N4O2 — CID 57390699

IUPAC(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C
InChIInChI=1S/C24H37F3N4O2/c1-16(28-5)21(32)30-20(23(2,3)4)22(33)29-19-7-6-13-31(15-19)14-12-17-8-10-18(11-9-17)24(25,26)27/h8-11,16,19-20,28H,6-7,12-15H2,1-5H3,(H,29,33)(H,30,32)/t16-,19-,20+/m0/s1
InChIKeyALFIBOPSIAUNIQ-FFZOFVMBSA-N
MW470.58 g/mol
LogP2.97
Rot. Bonds8

About (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide

(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide (PubChem CID 57390699) has the molecular formula C24H37F3N4O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide
PubChem CID57390699
Molecular FormulaC24H37F3N4O2
Molecular Weight470.58 g/mol
Exact Mass470.29
IUPAC Name(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C
InChIInChI=1S/C24H37F3N4O2/c1-16(28-5)21(32)30-20(23(2,3)4)22(33)29-19-7-6-13-31(15-19)14-12-17-8-10-18(11-9-17)24(25,26)27/h8-11,16,19-20,28H,6-7,12-15H2,1-5H3,(H,29,33)(H,30,32)/t16-,19-,20+/m0/s1
InChIKeyALFIBOPSIAUNIQ-FFZOFVMBSA-N
XLogP2.97
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide (CID 57390699) is (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide?
The InChIKey is ALFIBOPSIAUNIQ-FFZOFVMBSA-N. The full InChI is InChI=1S/C24H37F3N4O2/c1-16(28-5)21(32)30-20(23(2,3)4)22(33)29-19-7-6-13-31(15-19)14-12-17-8-10-18(11-9-17)24(25,26)27/h8-11,16,19-20,28H,6-7,12-15H2,1-5H3,(H,29,33)(H,30,32)/t16-,19-,20+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide?
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide has a molecular weight of 470.58 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide is sourced from PubChem (CID 57390699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).