4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

About 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 42635375) has the molecular formula C35H44F2N4O5 and a molecular weight of 638.76 g/mol. Its IUPAC name is 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name	4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID	42635375
Molecular Formula	C35H44F2N4O5
Molecular Weight	638.76 g/mol
Exact Mass	638.33
IUPAC Name	4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILES	COCCCOc1cc(C(=O)N(C(C)C)C2CCC(C3(O)CC3)NC2)ccc1-c1cc(C(=O)N2CCC(F)(F)CC2)ccc1C#N
InChI	InChI=1S/C35H44F2N4O5/c1-23(2)41(27-8-10-31(39-22-27)34(44)11-12-34)33(43)25-7-9-28(30(20-25)46-18-4-17-45-3)29-19-24(5-6-26(29)21-38)32(42)40-15-13-35(36,37)14-16-40/h5-7,9,19-20,23,27,31,39,44H,4,8,10-18,22H2,1-3H3
InChIKey	HNILRTOGYJYWRU-UHFFFAOYSA-N
XLogP	5.01
TPSA	115.13 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 42635375) is 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C(C)C)C2CCC(C3(O)CC3)NC2)ccc1-c1cc(C(=O)N2CCC(F)(F)CC2)ccc1C#N.

What is the InChIKey of 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is HNILRTOGYJYWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N4O5/c1-23(2)41(27-8-10-31(39-22-27)34(44)11-12-34)33(43)25-7-9-28(30(20-25)46-18-4-17-45-3)29-19-24(5-6-26(29)21-38)32(42)40-15-13-35(36,37)14-16-40/h5-7,9,19-20,23,27,31,39,44H,4,8,10-18,22H2,1-3H3.

What are the key properties of 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 638.76 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-5-(4,4-difluoropiperidine-1-carbonyl)phenyl]-N-[6-(1-hydroxycyclopropyl)piperidin-3-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 42635375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).