(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide

C28H31F2N5O2 — CID 171628078

IUPAC(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide
SMILESC[C@H](C(=O)N[C@@H]1CN(C(=O)c2cncc3cccnc23)CC[C@H]1c1cc(F)cc(F)c1)N1CCCCC1
InChIInChI=1S/C28H31F2N5O2/c1-18(34-9-3-2-4-10-34)27(36)33-25-17-35(11-7-23(25)20-12-21(29)14-22(30)13-20)28(37)24-16-31-15-19-6-5-8-32-26(19)24/h5-6,8,12-16,18,23,25H,2-4,7,9-11,17H2,1H3,(H,33,36)/t18-,23+,25-/m1/s1
InChIKeyZWKGETNYCZFHOW-FMNCTDSISA-N
MW507.59 g/mol
LogP3.90
Rot. Bonds5

About (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide

(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide (PubChem CID 171628078) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide
PubChem CID171628078
Molecular FormulaC28H31F2N5O2
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide
SMILESC[C@H](C(=O)N[C@@H]1CN(C(=O)c2cncc3cccnc23)CC[C@H]1c1cc(F)cc(F)c1)N1CCCCC1
InChIInChI=1S/C28H31F2N5O2/c1-18(34-9-3-2-4-10-34)27(36)33-25-17-35(11-7-23(25)20-12-21(29)14-22(30)13-20)28(37)24-16-31-15-19-6-5-8-32-26(19)24/h5-6,8,12-16,18,23,25H,2-4,7,9-11,17H2,1H3,(H,33,36)/t18-,23+,25-/m1/s1
InChIKeyZWKGETNYCZFHOW-FMNCTDSISA-N
XLogP3.90
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide?
The IUPAC name of (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide (CID 171628078) is (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide.
What is the SMILES notation for (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide?
The canonical SMILES for (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide is C[C@H](C(=O)N[C@@H]1CN(C(=O)c2cncc3cccnc23)CC[C@H]1c1cc(F)cc(F)c1)N1CCCCC1.
What is the InChIKey of (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide?
The InChIKey is ZWKGETNYCZFHOW-FMNCTDSISA-N. The full InChI is InChI=1S/C28H31F2N5O2/c1-18(34-9-3-2-4-10-34)27(36)33-25-17-35(11-7-23(25)20-12-21(29)14-22(30)13-20)28(37)24-16-31-15-19-6-5-8-32-26(19)24/h5-6,8,12-16,18,23,25H,2-4,7,9-11,17H2,1H3,(H,33,36)/t18-,23+,25-/m1/s1.
What are the key properties of (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide?
(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide has a molecular weight of 507.59 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-2-piperidin-1-ylpropanamide is sourced from PubChem (CID 171628078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).