(3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide

C25H39ClN4O4 — CID 15984686

IUPAC(3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCOCCCOc1cc(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)NC(C)(C)C)C2)C2CC2)ccc1Cl
InChIInChI=1S/C25H39ClN4O4/c1-25(2,3)29-24(32)28-19-13-18(14-27-15-19)23(31)30(20-7-8-20)16-17-6-9-21(26)22(12-17)34-11-5-10-33-4/h6,9,12,18-20,27H,5,7-8,10-11,13-16H2,1-4H3,(H2,28,29,32)/t18-,19+/m0/s1
InChIKeyBJAYQQCYESNJOP-RBUKOAKNSA-N
MW495.06 g/mol
LogP3.32
Rot. Bonds10

About (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide

(3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 15984686) has the molecular formula C25H39ClN4O4 and a molecular weight of 495.06 g/mol. Its IUPAC name is (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID15984686
Molecular FormulaC25H39ClN4O4
Molecular Weight495.06 g/mol
Exact Mass494.27
IUPAC Name(3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCOCCCOc1cc(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)NC(C)(C)C)C2)C2CC2)ccc1Cl
InChIInChI=1S/C25H39ClN4O4/c1-25(2,3)29-24(32)28-19-13-18(14-27-15-19)23(31)30(20-7-8-20)16-17-6-9-21(26)22(12-17)34-11-5-10-33-4/h6,9,12,18-20,27H,5,7-8,10-11,13-16H2,1-4H3,(H2,28,29,32)/t18-,19+/m0/s1
InChIKeyBJAYQQCYESNJOP-RBUKOAKNSA-N
XLogP3.32
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.06
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (CID 15984686) is (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is COCCCOc1cc(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)NC(C)(C)C)C2)C2CC2)ccc1Cl.
What is the InChIKey of (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is BJAYQQCYESNJOP-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H39ClN4O4/c1-25(2,3)29-24(32)28-19-13-18(14-27-15-19)23(31)30(20-7-8-20)16-17-6-9-21(26)22(12-17)34-11-5-10-33-4/h6,9,12,18-20,27H,5,7-8,10-11,13-16H2,1-4H3,(H2,28,29,32)/t18-,19+/m0/s1.
What are the key properties of (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
(3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 495.06 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 15984686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).