N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide

C26H35FN4O3 — CID 175172225

IUPACN-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide
SMILESC[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)N5CCC[C@H](NC=O)C5)cc4F)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C26H35FN4O3/c1-24-9-17-10-25(2,13-24)15-26(11-17,14-24)30-23(34)29-21-6-5-18(8-20(21)27)22(33)31-7-3-4-19(12-31)28-16-32/h5-6,8,16-17,19H,3-4,7,9-15H2,1-2H3,(H,28,32)(H2,29,30,34)/t17?,19-,24-,25+,26?/m0/s1
InChIKeyBESITMQRKKOLGD-HEVAZSIUSA-N
MW470.59 g/mol
LogP4.05
Rot. Bonds5

About N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide

N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide (PubChem CID 175172225) has the molecular formula C26H35FN4O3 and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide
PubChem CID175172225
Molecular FormulaC26H35FN4O3
Molecular Weight470.59 g/mol
Exact Mass470.27
IUPAC NameN-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide
SMILESC[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)N5CCC[C@H](NC=O)C5)cc4F)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C26H35FN4O3/c1-24-9-17-10-25(2,13-24)15-26(11-17,14-24)30-23(34)29-21-6-5-18(8-20(21)27)22(33)31-7-3-4-19(12-31)28-16-32/h5-6,8,16-17,19H,3-4,7,9-15H2,1-2H3,(H,28,32)(H2,29,30,34)/t17?,19-,24-,25+,26?/m0/s1
InChIKeyBESITMQRKKOLGD-HEVAZSIUSA-N
XLogP4.05
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide
CID 177382199
methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate
CID 166062751
1-cyclobutyl-3-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]urea
CID 66661134
4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800933
(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide
CID 175948810
N-[2-fluoro-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 119488057
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide
CID 175857831
N-[1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]benzoyl]piperidin-4-yl]propanamide
CID 156780893
N-[1-(3,4-difluorobenzoyl)piperidin-3-yl]acetamide
CID 47250997
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
1-(4-chlorobenzoyl)-N-(4-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 134062571
6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide
CID 177382210

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide?
The IUPAC name of N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide (CID 175172225) is N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide.
What is the SMILES notation for N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide?
The canonical SMILES for N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide is C[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)N5CCC[C@H](NC=O)C5)cc4F)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide?
The InChIKey is BESITMQRKKOLGD-HEVAZSIUSA-N. The full InChI is InChI=1S/C26H35FN4O3/c1-24-9-17-10-25(2,13-24)15-26(11-17,14-24)30-23(34)29-21-6-5-18(8-20(21)27)22(33)31-7-3-4-19(12-31)28-16-32/h5-6,8,16-17,19H,3-4,7,9-15H2,1-2H3,(H,28,32)(H2,29,30,34)/t17?,19-,24-,25+,26?/m0/s1.
What are the key properties of N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide?
N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide has a molecular weight of 470.59 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide is sourced from PubChem (CID 175172225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).